2-{[(2,5-dimethylphenyl)sulfanyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 236617
• 分子式: C17H16N2O3S2
• 平均质量: 360.45054
• 单一同位素质量: 360.06023438
• SMILES: c12c(sc(c1C)C(=O)O)nc([nH]c2=O)CSc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)SCc1[nH]c(=O)c2c(n1)sc(c2C)C(=O)O)C
• InChI: InChI=1S/C17H16N2O3S2/c1-8-4-5-9(2)11(6-8)23-7-12-18-15(20)13-10(3)14(17(21)22)24-16(13)19-12/h4-6H,7H2,1-3H3,(H,21,22)(H,18,19,20)
• InChIKey: RJMDXFZYQNDCER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,5-dimethylphenyl)sulfanyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 2-{[(2,5-dimethylphenyl)sulfanyl]methyl}-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 2-{[(2,5-dimethylphenyl)thio]methyl}-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid

登记号

• MDL号: MFCD06345765
• PubChem SID: 164292527
• PubChem CID: 2121598

理论计算性质

• Acid pKa: 3.1581073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7143216
• LogD (pH = 7.4): 0.58340186
• Log P: 3.8862274
• 摩尔折射率: 98.2249 cm^3
• 极化性: 35.8308 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 295 - 297°C
• 疏水性(logP): 3.515

产品相关信息

• 纯度: 95%